[CP2K:7052] Re: Molecular crystal in a triclinic cell

[S Ling]

Hi

I think the bug was fixed about one year ago. Please have a look at your
output, and find the line "CP2K| source code revision number:". If the
number after "svn:" is bigger than 14413, then the bug should have been
fixed. Otherwise, please follow Prof Hutter's suggestion.

SL


On 14 October 2015 at 20:11, Alex <nedo... at gmail.com> wrote:

> Our cluster has the 2.6 developer version installed. Is this fresh enough?
>
> Thank you,
>
> Alex
>
>
> On Wednesday, October 14, 2015 at 1:33:38 AM UTC-6, jgh wrote:
>>
>> Hi
>>
>> there was a recent bug fix for the C9 term in the D3 method
>> for periodic systems.
>> Please use a recent version (2.6 or later) or switch this term off.
>>
>> CALCULATE_C9_TERM  FALSE
>>
>> regards
>>
>> Juerg
>> --------------------------------------------------------------
>> Juerg Hutter                         Phone : ++41 44 635 4491
>> Institut für Chemie C                FAX   : ++41 44 635 6838
>> Universität Zürich                   E-mail: hut... at chem.uzh.ch
>> Winterthurerstrasse 190
>> CH-8057 Zürich, Switzerland
>> ---------------------------------------------------------------
>>
>> -----cp... at googlegroups.com wrote: -----To: cp2k <cp... at googlegroups.com>
>>
>> From: Alex
>> Sent by: cp... at googlegroups.com
>> Date: 10/14/2015 12:25AM
>> Subject: Re: [CP2K:7047] Re: Molecular crystal in a triclinic cell
>>
>> Thanks a lot. The default cutoff is ~20 angstroms, according to the
>> manual, which is actually almost equal to my cell size in the longest
>> direction (22 A). I suppose, default would be acceptable for the very first
>> try.
>> Again, thank you.
>> Alex
>>
>> On Tuesday, October 13, 2015 at 3:37:51 PM UTC-6, S Ling wrote:Hi
>> Please try the following setting, and it should work, but you may need to
>> check the convergence of R_CUTOFF (check the online manual for the default
>> setting):
>>      &XC
>>        &XC_FUNCTIONAL  PBE
>>        &END XC_FUNCTIONAL
>>        &VDW_POTENTIAL
>>          POTENTIAL_TYPE  PAIR_POTENTIAL
>>          &PAIR_POTENTIAL
>>            TYPE  DFTD3
>>            PARAMETER_FILE_NAME ./dftd3.dat
>>            REFERENCE_FUNCTIONAL PBE
>>            CALCULATE_C9_TERM  T
>>          &END PAIR_POTENTIAL
>>        &END VDW_POTENTIAL
>>      &END XC
>> SL
>> On 13 October 2015 at 21:59, Alex <ned... at gmail.com> wrote:
>> Hello again,
>> As Matt suggested, the two-step optimization went more smoothly. As one
>> might expect, the PBE + non-local vdw term result in underestimated (by at
>> least 30%) cohesive energy and underestimated material density. Can someone
>> help me with anything ready to use for the DFT+D3 scheme (p. 14 of
>> http://www.cp2k.org/_media/events:2015_cecam_tutorial:ling_vdw.pdf) in
>> CP2K? I checked out the supplement to the Grimme paper (
>> http://scitation.aip.org/content/aip/journal/jcp/132/15/10.1063/1.3382344#c78),
>> but this info is a bit beyond my level of expertise in these calculations.
>> I am using CP2K v. 2.4.0.
>> Thanks a bunch.
>> Alex
>>
>>
>>
>>
>>
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>>
>>
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